Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Main Group Metal Chemistry Pub Date : 2019-08-23 DOI:10.1515/mgmc-2019-0015

M. Kaya, Ö. Alver, C. Parlak, P. Ramasami

引用次数: 2

Abstract

Abstract Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.

查看原文本刊更多论文

α-氨基酸苯丙氨酸在原始富勒烯和修饰富勒烯上吸附的理论见解

摘要富勒烯具有广泛的应用潜力，因其可能用作药物递送载体和传感器技术的设备而受到关注。本工作通过量子力学计算研究了C60、Si或Al掺杂C60与苯丙氨酸氨基酸分子之间的优化分子几何结构、一些诊断几何参数、电子特性、自然键轨道检查以及相互作用现象。观察到杂质的加入和以水为溶剂增强了富勒烯与氨基酸体系之间的相互作用。这些导致了所研究的团簇的电子性质和NH拉伸值的各种变化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Main Group Metal Chemistry CHEMISTRY, INORGANIC & NUCLEAR-CHEMISTRY, ORGANIC

CiteScore

4.10

自引率

27.80%

发文量

审稿时长

4 weeks

期刊介绍： This journal is committed to the publication of short communications, original research, and review articles within the field of main group metal and semi-metal chemistry, Main Group Metal Chemistry is an open-access, peer-reviewed journal that publishes in ongoing way. Papers addressing the theoretical, spectroscopic, mechanistic and synthetic aspects of inorganic, coordination and organometallic main group metal and semi-metal compounds, including zinc, cadmium and mercury are welcome. The journal also publishes studies relating to environmental aspects of these metals, their toxicology, release pathways and fate. Articles on the applications of main group metal chemistry, including in the fields of polymer chemistry, agriculture, electronics and catalysis, are also accepted.